(1R,2S)-N-methyl-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclohexane-1-carboxamide

• ChemBase编号: 511986
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@@H]1[C@H](C(=O)NC)CCCC1)C2
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-22-20(26)15-9-5-6-10-16(15)21(27)25-12-11-17-18(13-25)24-19(23-17)14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,22,26)(H,23,24)/t15-,16+/m1/s1
• InChIKey: YJITYLAMAFWOKO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-methyl-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-methyl-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-methyl-2-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.740022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3777597
• LogD (pH = 7.4): 1.6094527
• Log P: 1.6134773
• 摩尔折射率: 113.8646 cm^3
• 极化性: 40.459106 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3